Tert-butyl 2-nitrobenzoate
TL;DR: Tert-butyl 2-nitrobenzoate (CAS 55666-41-6) is a chemical compound with molecular formula C11H13NO4 and molecular weight 223.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-nitrobenzoate
Also Known As: Tert-butyl 2-nitrobenzoate, 2-NITRO-BENZOIC ACID TERT-BUTYL ESTER, t-butyl nitrobenzoate, tert-Butyl2-nitrobenzoate, t-butyl 2-nitrobenzoate
| Molecular Formula | C11H13NO4 |
|---|---|
| Molecular Weight | 223.08 g/mol |
| LogP | 2.5501 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 223.08446 |
| Heavy Atoms | 16 |
| Complexity | 420.23788 |
Chemical Identifiers
| CAS Number | 55666-41-6 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C1=CC=CC=C1[N+](=O)[O-] |
Product Overview
Tert-butyl 2-nitrobenzoate (CAS 55666-41-6), with molecular formula C11H13NO4 and molecular weight 223.08 g/mol. IUPAC: tert-butyl 2-nitrobenzoate.
Chemical Property Profile of Tert-butyl 2-nitrobenzoate
Property Insights of Tert-butyl 2-nitrobenzoate
The XLogP value of 2.5501 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-butyl 2-nitrobenzoate. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for Tert-butyl 2-nitrobenzoate. Following Lipinski's Rule of Five, Tert-butyl 2-nitrobenzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Tert-butyl 2-nitrobenzoate?
The CAS number of Tert-butyl 2-nitrobenzoate is 55666-41-6.
What is the molecular formula of Tert-butyl 2-nitrobenzoate?
The molecular formula of Tert-butyl 2-nitrobenzoate is C11H13NO4.
What is the molecular weight of Tert-butyl 2-nitrobenzoate?
The molecular weight of Tert-butyl 2-nitrobenzoate is 223.08 g/mol.
Where can I buy Tert-butyl 2-nitrobenzoate?
You can request a quote for Tert-butyl 2-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tert-butyl 2-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Tert-butyl 2-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.